2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 360898
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(nc(ccn1)OC)N1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1nccc(n1)OC
• InChI: InChI=1S/C20H28N4O4/c1-26-17-10-15(11-18(12-17)27-2)13-23-7-8-24(14-16(23)5-9-25)20-21-6-4-19(22-20)28-3/h4,6,10-12,16,25H,5,7-9,13-14H2,1-3H3
• InChIKey: YPUGULWCCIMMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-methoxy-2-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.47888863
• LogD (pH = 7.4): 1.8231157
• Log P: 1.9592266
• 摩尔折射率: 108.2906 cm^3
• 极化性: 41.152046 Å^3
• 极化表面积: 80.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.18
• 极化表面积: 80.18 Å^2
• 可自由旋转的化学键: 8